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ZINC Item

Suppliers, Protomers, & Similar Substances

39265566

Analogs

4374284

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-pyrrol-1-ylet 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	8.23	-25.79	1	7	0	75	380.448	5	↓ MOL2 SDF SMILES Flexibase

39265567

Analogs

4374284

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-pyrrol-1-ylet 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	8.1	-17.09	1	7	0	75	380.448	5	↓ MOL2 SDF SMILES Flexibase

39265568

Analogs

13628051
13628053
28824359

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(1,1-dimethyl-2- 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	9.92	-13.81	1	6	0	70	419.525	5	↓ MOL2 SDF SMILES Flexibase

39265569

Analogs

13628051
13628053
28824359

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(1,1-dimethyl-2- 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	10.04	-21.91	1	6	0	70	419.525	5	↓ MOL2 SDF SMILES Flexibase

39265570

Analogs

12146247
12146248

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-thienylmethyl 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	7.46	-20.75	1	6	0	70	383.473	4	↓ MOL2 SDF SMILES Flexibase

39265571

Analogs

12146247
12146248

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-thienylmethyl 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	7.34	-13.36	1	6	0	70	383.473	4	↓ MOL2 SDF SMILES Flexibase

39265572

Analogs

12146317
20763475

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(2H-indol-3-y 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	9.04	-17.39	2	7	0	86	430.508	5	↓ MOL2 SDF SMILES Flexibase

39265573

Analogs

12146317
20763475

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(2H-indol-3-y 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	9.17	-26.2	2	7	0	86	430.508	5	↓ MOL2 SDF SMILES Flexibase

39265574

Analogs

21708870
21708873
21708850
21708853

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-indan-5-yl-aceta 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	10.15	-23.38	1	6	0	70	403.482	3	↓ MOL2 SDF SMILES Flexibase

39265575

Analogs

21708870
21708873
21708850
21708853

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-indan-5-yl-aceta 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	10.02	-14.21	1	6	0	70	403.482	3	↓ MOL2 SDF SMILES Flexibase

39265576

Analogs

4388426

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-phenylpropyl) 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	9.77	-14.36	1	6	0	70	405.498	6	↓ MOL2 SDF SMILES Flexibase

39265577

Analogs

4388426

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-phenylpropyl) 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	9.9	-22.13	1	6	0	70	405.498	6	↓ MOL2 SDF SMILES Flexibase

39265578

Analogs

21708944
21708941
9134578
9134580

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-isopropylphen 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	10.23	-13.24	1	6	0	70	405.498	4	↓ MOL2 SDF SMILES Flexibase

39265579

Analogs

21708944
21708941
9134578
9134580

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-isopropylphen 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	10.36	-22.17	1	6	0	70	405.498	4	↓ MOL2 SDF SMILES Flexibase

39265580

Analogs

4984992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-isopropylphen 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.03	-13.87	1	6	0	70	405.498	4	↓ MOL2 SDF SMILES Flexibase

39265581

Analogs

4984992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-isopropylphen 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.15	-22.29	1	6	0	70	405.498	4	↓ MOL2 SDF SMILES Flexibase

39265582

Analogs

13628051
13628053
21708941

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR)-5-(2-indolin-1-yl-2-oxo-ethyl)-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepine-6,12-d (6aR)-5-(2-indolin-1-yl-2-oxo-et…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	9.99	-13.53	0	6	0	61	389.455	2	↓ MOL2 SDF SMILES Flexibase

39265583

Analogs

13628051
13628053
21708941

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-(2-indolin-1-yl-2-oxo-ethyl)-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepine-6,12-d (6aS)-5-(2-indolin-1-yl-2-oxo-et…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	10.12	-21.14	0	6	0	61	389.455	2	↓ MOL2 SDF SMILES Flexibase

39265584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(1,3-benzothiazo 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	7.68	-26.35	1	7	0	83	420.494	3	↓ MOL2 SDF SMILES Flexibase

39265585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(1,3-benzothiazo 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	7.57	-18.03	1	7	0	83	420.494	3	↓ MOL2 SDF SMILES Flexibase

39265586

Analogs

4984990

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-dimethylamin 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	8.64	-14.07	1	7	0	73	420.513	5	↓ MOL2 SDF SMILES Flexibase

39265587

Analogs

4984990

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-dimethylamin 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	8.77	-21.81	1	7	0	73	420.513	5	↓ MOL2 SDF SMILES Flexibase

39265588

Analogs

21708924
21708927

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4] (6aR)-5-[2-(3,4-dihydro-1H-isoqu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	10.46	-13.22	0	6	0	61	403.482	2	↓ MOL2 SDF SMILES Flexibase

39265589

Analogs

21708924
21708927

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4] (6aS)-5-[2-(3,4-dihydro-1H-isoqu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	10.58	-21.67	0	6	0	61	403.482	2	↓ MOL2 SDF SMILES Flexibase

39265590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N'-(3-chlorophenyl 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	8.37	-22.67	2	7	0	82	412.877	4	↓ MOL2 SDF SMILES Flexibase

39265591

Analogs

21708879
21708876
9134578
9134580

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N'-(3-chlorophenyl 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	8.25	-14.14	2	7	0	82	412.877	4	↓ MOL2 SDF SMILES Flexibase

39265592

Analogs

13628051
13628053

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(4-chlorophen 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	9.64	-23.9	1	6	0	70	425.916	5	↓ MOL2 SDF SMILES Flexibase

39265593

Analogs

13628051
13628053

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(4-chlorophen 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	9.51	-15.61	1	6	0	70	425.916	5	↓ MOL2 SDF SMILES Flexibase

39265594

Analogs

4984994
4984996

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(6-methoxy-3-pyr 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	4.82	-15.16	1	8	0	92	394.431	4	↓ MOL2 SDF SMILES Flexibase

39265595

Analogs

4984994
4984996

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(6-methoxy-3-pyr 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	4.95	-23.27	1	8	0	92	394.431	4	↓ MOL2 SDF SMILES Flexibase

39265596

Analogs

4984992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[4-[(1R)-1-methy 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	10.68	-13.76	1	6	0	70	419.525	5	↓ MOL2 SDF SMILES Flexibase

39265597

Analogs

4984992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[4-[(1S)-1-methy 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	10.68	-13.75	1	6	0	70	419.525	5	↓ MOL2 SDF SMILES Flexibase

39265598

Analogs

4984992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[4-[(1R)-1-methy 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	10.8	-22.16	1	6	0	70	419.525	5	↓ MOL2 SDF SMILES Flexibase

39265599

Analogs

4984992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[4-[(1S)-1-methy 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	10.8	-22.14	1	6	0	70	419.525	5	↓ MOL2 SDF SMILES Flexibase

39265600

Analogs

12146224
12146225

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(5-methyl-2-fur 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	7.17	-13.67	1	7	0	83	381.432	4	↓ MOL2 SDF SMILES Flexibase

39265601

Analogs

12146224
12146225

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(5-methyl-2-fur 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	7.3	-21.12	1	7	0	83	381.432	4	↓ MOL2 SDF SMILES Flexibase

39265602

Analogs

13628051
13628053
21708944

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(2-thienyl)et 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	8.23	-23.68	1	6	0	70	397.5	5	↓ MOL2 SDF SMILES Flexibase

39265603

Analogs

13628051
13628053
21708944

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(2-thienyl)et 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	8.11	-15.18	1	6	0	70	397.5	5	↓ MOL2 SDF SMILES Flexibase

39265604

Analogs

4985000

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1S)-1-(4-fluor 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	9.14	-14.55	1	6	0	70	409.461	4	↓ MOL2 SDF SMILES Flexibase

39265605

Analogs

4985000

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-(4-fluor 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	9.13	-14	1	6	0	70	409.461	4	↓ MOL2 SDF SMILES Flexibase

39265606

Analogs

4985000

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1S)-1-(4-fluor 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	9.26	-22.21	1	6	0	70	409.461	4	↓ MOL2 SDF SMILES Flexibase

39265607

Analogs

4985000

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-(4-fluor 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	9.26	-21.46	1	6	0	70	409.461	4	↓ MOL2 SDF SMILES Flexibase

39265608

Analogs

4984998

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(2-fluorophenyl 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	8.24	-15.34	1	6	0	70	395.434	4	↓ MOL2 SDF SMILES Flexibase

39265609

Analogs

4984998

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-[(2-fluorophenyl 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	8.37	-23.09	1	6	0	70	395.434	4	↓ MOL2 SDF SMILES Flexibase

39265610

Analogs

4388426

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-tetralin-5-yl-ac 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	10.93	-23.18	1	6	0	70	417.509	3	↓ MOL2 SDF SMILES Flexibase

39265611

Analogs

4388426

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-tetralin-5-yl-ac 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	10.81	-13.93	1	6	0	70	417.509	3	↓ MOL2 SDF SMILES Flexibase

39265612

Analogs

13624135
13624141
9134580

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5- N-(4-acetamidophenyl)-2-[(6aR)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	7	-23.33	2	8	0	99	420.469	4	↓ MOL2 SDF SMILES Flexibase

39265613

Analogs

13624135
13624141
9134580

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5- N-(4-acetamidophenyl)-2-[(6aS)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	7.14	-31.68	2	8	0	99	420.469	4	↓ MOL2 SDF SMILES Flexibase

39265920

Analogs

13626830
9305142

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-cyanoethyl)-N 2-[(6aR)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	9.21	-25.74	0	8	0	94	424.501	6	↓ MOL2 SDF SMILES Flexibase

39265921

Analogs

13626830
9305142

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-cyanoethyl)-N 2-[(6aS)-6,12-dioxo-7,8,9,10-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	9.11	-19.8	0	8	0	94	424.501	6	↓ MOL2 SDF SMILES Flexibase

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